[4-(4-methylcyclohexyl)phenyl] 4-prop-2-enylcyclohexane-1-carboxylate

C23H32O2 — CID 59499026

IUPAC[4-(4-methylcyclohexyl)phenyl] 4-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CCC1CCC(C(=O)Oc2ccc(C3CCC(C)CC3)cc2)CC1
InChIInChI=1S/C23H32O2/c1-3-4-18-7-11-21(12-8-18)23(24)25-22-15-13-20(14-16-22)19-9-5-17(2)6-10-19/h3,13-19,21H,1,4-12H2,2H3
InChIKeyLMVYWWQJLRFGNR-UHFFFAOYSA-N
MW340.51 g/mol
LogP6.27
Rot. Bonds5

About [4-(4-methylcyclohexyl)phenyl] 4-prop-2-enylcyclohexane-1-carboxylate

[4-(4-methylcyclohexyl)phenyl] 4-prop-2-enylcyclohexane-1-carboxylate (PubChem CID 59499026) has the molecular formula C23H32O2 and a molecular weight of 340.51 g/mol. Its IUPAC name is [4-(4-methylcyclohexyl)phenyl] 4-prop-2-enylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(4-methylcyclohexyl)phenyl] 4-prop-2-enylcyclohexane-1-carboxylate
PubChem CID59499026
Molecular FormulaC23H32O2
Molecular Weight340.51 g/mol
Exact Mass340.24
IUPAC Name[4-(4-methylcyclohexyl)phenyl] 4-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CCC1CCC(C(=O)Oc2ccc(C3CCC(C)CC3)cc2)CC1
InChIInChI=1S/C23H32O2/c1-3-4-18-7-11-21(12-8-18)23(24)25-22-15-13-20(14-16-22)19-9-5-17(2)6-10-19/h3,13-19,21H,1,4-12H2,2H3
InChIKeyLMVYWWQJLRFGNR-UHFFFAOYSA-N
XLogP6.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.51
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(4-methylcyclohexyl)phenyl] 4-butylcyclohexane-1-carboxylate
CID 23334749
[4-(4-methylcyclohexyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen
CID 158900072
methane;[4-(4-methylcyclohexyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen
CID 162132336
[4-(4-propylcyclohexyl)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 70598371
(4-fluorophenyl) 4-(4-prop-2-enylcyclohexyl)cyclohexane-1-carboxylate
CID 67865279
[4-[(E)-3-oxo-3-propoxyprop-1-enyl]phenyl] 4-prop-2-enylcyclohexane-1-carboxylate
CID 173096976
ethane;[4-(4-methylcyclohexanecarbonyl)oxyphenyl] 4-methylcyclohexane-1-carboxylate
CID 90858255
[4-(3,4-difluorophenyl)phenyl] 4-prop-2-enylcyclohexane-1-carboxylate
CID 70378138
1-butoxy-4-(4-prop-2-enylcyclohexyl)benzene
CID 20676986
[4-(4-ethylcyclohexyl)phenyl] 4-hexylcyclohexane-1-carboxylate
CID 23334605
[4-(4-formylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 174302537
(4-oct-7-enoxyphenyl) 4-methylcyclohexane-1-carboxylate
CID 135128347

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylcyclohexyl)phenyl] 4-prop-2-enylcyclohexane-1-carboxylate?
The IUPAC name of [4-(4-methylcyclohexyl)phenyl] 4-prop-2-enylcyclohexane-1-carboxylate (CID 59499026) is [4-(4-methylcyclohexyl)phenyl] 4-prop-2-enylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-(4-methylcyclohexyl)phenyl] 4-prop-2-enylcyclohexane-1-carboxylate?
The canonical SMILES for [4-(4-methylcyclohexyl)phenyl] 4-prop-2-enylcyclohexane-1-carboxylate is C=CCC1CCC(C(=O)Oc2ccc(C3CCC(C)CC3)cc2)CC1.
What is the InChIKey of [4-(4-methylcyclohexyl)phenyl] 4-prop-2-enylcyclohexane-1-carboxylate?
The InChIKey is LMVYWWQJLRFGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O2/c1-3-4-18-7-11-21(12-8-18)23(24)25-22-15-13-20(14-16-22)19-9-5-17(2)6-10-19/h3,13-19,21H,1,4-12H2,2H3.
What are the key properties of [4-(4-methylcyclohexyl)phenyl] 4-prop-2-enylcyclohexane-1-carboxylate?
[4-(4-methylcyclohexyl)phenyl] 4-prop-2-enylcyclohexane-1-carboxylate has a molecular weight of 340.51 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylcyclohexyl)phenyl] 4-prop-2-enylcyclohexane-1-carboxylate is sourced from PubChem (CID 59499026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).